(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol

C11H13ClN2O3 — CID 104892860

IUPAC(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N1CC[C@H](O)C1
InChIInChI=1S/C11H13ClN2O3/c1-7-4-11(14(16)17)9(12)5-10(7)13-3-2-8(15)6-13/h4-5,8,15H,2-3,6H2,1H3/t8-/m0/s1
InChIKeySSMXLNBOLUQWNR-QMMMGPOBSA-N
MW256.69 g/mol
LogP2.13
Rot. Bonds2

About (3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol

(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol (PubChem CID 104892860) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is (3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol
PubChem CID104892860
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N1CC[C@H](O)C1
InChIInChI=1S/C11H13ClN2O3/c1-7-4-11(14(16)17)9(12)5-10(7)13-3-2-8(15)6-13/h4-5,8,15H,2-3,6H2,1H3/t8-/m0/s1
InChIKeySSMXLNBOLUQWNR-QMMMGPOBSA-N
XLogP2.13
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 115555361
methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate
CID 115556262
2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine
CID 115556108
1-(2-iodo-5-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58720907
(3S)-1-(5-methyl-2-nitrophenyl)pyrrolidin-3-ol
CID 103748333
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol
CID 107225312
1-(5-fluoro-4-iodo-2-nitrophenyl)pyrrolidin-3-ol
CID 66101666
1-(5-methyl-2-nitrophenyl)piperidin-3-ol
CID 79020369
1-(4-chloro-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 103896080

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol (CID 104892860) is (3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol is Cc1cc([N+](=O)[O-])c(Cl)cc1N1CC[C@H](O)C1.
What is the InChIKey of (3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol?
The InChIKey is SSMXLNBOLUQWNR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-7-4-11(14(16)17)9(12)5-10(7)13-3-2-8(15)6-13/h4-5,8,15H,2-3,6H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol?
(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol has a molecular weight of 256.69 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 104892860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).